OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Cirrhopetalidin


Physiochemical Properties
Molecular Weight 288.299 nRot 4
Heavy Atom Molecular Weight 272.171 nRig 16
Exact Molecular Weight 288.1 nRing 3
Solubility: LogS -3.789 nHRing 1
Solubility: LogP 3.057 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 41.3987
nHD 2 BPOL 21.2593
Medicinal Chemistry Properties
QED 0.905
Synth 2.352
Natural Product Likeliness 0.944
NR-PPAR-gamma 0.851
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.01
Pgp-sub 0.005
HIA 0.002
CACO-2 -4.849
Distribution
MDCK 0.0000243
BBB 0.079
PPB 0.987236
VDSS 1.019
Metabolism
FU 0.0149427
CYP1A2-inh 0.987
CYP1A2-sub 0.568
CYP2c19-inh 0.966
CYP2c19-sub 0.198
CYP2c9-inh 0.75
CYP2c9-sub 0.899
CYP2d6-inh 0.967
CYP2d6-sub 0.919
CYP3a4-inh 0.936
CYP3a4-sub 0.291
Excretion
CL 17.925
T12 0.737
Toxicity
hERG 0.049
Ames 0.092
ROA 0.029
SkinSen 0.954
Carcinogencity 0.882
EI 0.912
Respiratory 0.227
NR-Aromatase 0.227
Antiviral Prediction
Antiviral Yes
Prediction 0.851375
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